[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid

C14H13NO6S3 — CID 130344904

IUPAC[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid
SMILESC=CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C14H13NO6S3/c1-2-23(18,19)11-4-6-12(7-5-11)24(20,21)13-8-3-10(22-13)9-15-14(16)17/h2-8,15H,1,9H2,(H,16,17)
InChIKeyMVLSTULUQWCCAR-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.27
Rot. Bonds6

About [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid

[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344904) has the molecular formula C14H13NO6S3 and a molecular weight of 387.46 g/mol. Its IUPAC name is [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344904
Molecular FormulaC14H13NO6S3
Molecular Weight387.46 g/mol
Exact Mass386.99
IUPAC Name[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid
SMILESC=CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C14H13NO6S3/c1-2-23(18,19)11-4-6-12(7-5-11)24(20,21)13-8-3-10(22-13)9-15-14(16)17/h2-8,15H,1,9H2,(H,16,17)
InChIKeyMVLSTULUQWCCAR-UHFFFAOYSA-N
XLogP2.27
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344904) is [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid is C=CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1.
What is the InChIKey of [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is MVLSTULUQWCCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S3/c1-2-23(18,19)11-4-6-12(7-5-11)24(20,21)13-8-3-10(22-13)9-15-14(16)17/h2-8,15H,1,9H2,(H,16,17).
What are the key properties of [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 387.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).