[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid

C19H16FNO6S3 — CID 130344994

IUPAC[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(F)c(CNC(=O)O)s2)c1
InChIInChI=1S/C19H16FNO6S3/c1-29(24,25)14-7-13(12-5-3-2-4-6-12)8-15(9-14)30(26,27)18-10-16(20)17(28-18)11-21-19(22)23/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyKVXZRSVCZRHHBN-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.56
Rot. Bonds6

About [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid

[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344994) has the molecular formula C19H16FNO6S3 and a molecular weight of 469.54 g/mol. Its IUPAC name is [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344994
Molecular FormulaC19H16FNO6S3
Molecular Weight469.54 g/mol
Exact Mass469.01
IUPAC Name[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(F)c(CNC(=O)O)s2)c1
InChIInChI=1S/C19H16FNO6S3/c1-29(24,25)14-7-13(12-5-3-2-4-6-12)8-15(9-14)30(26,27)18-10-16(20)17(28-18)11-21-19(22)23/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyKVXZRSVCZRHHBN-UHFFFAOYSA-N
XLogP3.56
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344994) is [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid is CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(F)c(CNC(=O)O)s2)c1.
What is the InChIKey of [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is KVXZRSVCZRHHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO6S3/c1-29(24,25)14-7-13(12-5-3-2-4-6-12)8-15(9-14)30(26,27)18-10-16(20)17(28-18)11-21-19(22)23/h2-10,21H,11H2,1H3,(H,22,23).
What are the key properties of [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 469.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).