2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid

C16H14O6S3 — CID 171774523

IUPAC2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc2c(SCC(=O)O)cc(SCC(=O)O)cc2c1
InChIInChI=1S/C16H14O6S3/c17-14(18)6-23-10-1-2-12-9(3-10)4-11(24-7-15(19)20)5-13(12)25-8-16(21)22/h1-5H,6-8H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyXHXCENHLCNXCMV-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.37
Rot. Bonds9

About 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid

2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid (PubChem CID 171774523) has the molecular formula C16H14O6S3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid
PubChem CID171774523
Molecular FormulaC16H14O6S3
Molecular Weight398.48 g/mol
Exact Mass398.00
IUPAC Name2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc2c(SCC(=O)O)cc(SCC(=O)O)cc2c1
InChIInChI=1S/C16H14O6S3/c17-14(18)6-23-10-1-2-12-9(3-10)4-11(24-7-15(19)20)5-13(12)25-8-16(21)22/h1-5H,6-8H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyXHXCENHLCNXCMV-UHFFFAOYSA-N
XLogP3.37
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid
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2-(2,4-dichlorophenyl)sulfanylacetic acid
CID 24389
2-(4-sulfamoylphenyl)sulfanylacetic acid
CID 43453735
2-(2-fluorophenyl)sulfanylacetic acid
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2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid
CID 143165925
2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid
CID 90231632
2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid
CID 86229245
2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid
CID 116853665
2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid
CID 59082373
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
CID 19356368

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid (CID 171774523) is 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1ccc2c(SCC(=O)O)cc(SCC(=O)O)cc2c1.
What is the InChIKey of 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is XHXCENHLCNXCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S3/c17-14(18)6-23-10-1-2-12-9(3-10)4-11(24-7-15(19)20)5-13(12)25-8-16(21)22/h1-5H,6-8H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid?
2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 398.48 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 171774523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).