3-iodo-4-(methoxycarbonyl)benzoic acid

3-iodo-4-(methoxycarbonyl)benzoic acid

CAS: 299173-24-3

Formula: C9H7IO4

SMILES: COC(=O)C1=C(I)C=C(C=C1)C(O)=O

IUPAC: 3-iodo-4-(methoxycarbonyl)benzoic acid

InChI: InChI=1S/C9H7IO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)

Composition: C (35.32%), H (2.31%), I (41.46%), O (20.91%)

Molar Mass: 306.055

Atom Count: 21

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	305.9389
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	AGYGRJJIWDNTLI-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	58.7
Topological Polar Surface Area	63.6
Polarizability	22.52
Ring Count	1
Rotatable Bond Count	3

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